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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:21:40 UTC

Update Date

2021-09-26 22:53:38 UTC

HMDB ID

HMDB0245273

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Nor-2-formylpyridoxal-5'-phosphate

Description

2-Nor-2-formylpyridoxal-5'-phosphate, also known as NFPLP, belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde group. Based on a literature review a significant number of articles have been published on 2-Nor-2-formylpyridoxal-5'-phosphate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-nor-2-formylpyridoxal-5'-phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Nor-2-formylpyridoxal-5'-phosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv1652309112100212D          

 17 17  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245273

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(C=O)C(COP(O)(O)=O)=CN=C1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8NO7P/c10-2-6-5(4-16-17(13,14)15)1-9-7(3-11)8(6)12/h1-3,12H,4H2,(H2,13,14,15)

> <INCHI_KEY>
CRZDHHVBLGDCIO-UHFFFAOYSA-N

> <FORMULA>
C8H8NO7P

> <MOLECULAR_WEIGHT>
261.126

> <EXACT_MASS>
261.0038386

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.964291808260867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(4,6-diformyl-5-hydroxypyridin-3-yl)methoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
0.07931159402385367

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.325409613479256

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.402133668172345

> <JCHEM_PKA_STRONGEST_BASIC>
2.286619277278959

> <JCHEM_POLAR_SURFACE_AREA>
134.02

> <JCHEM_REFRACTIVITY>
56.3536

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4,6-diformyl-5-hydroxypyridin-3-yl)methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   14  P   UNK     0      -0.000  -4.620   0.000  0.00  0.00           P+0
HETATM   15  O   UNK     0      -0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.540  -4.620   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       1.540  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   12                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4                                                            
CONECT   10    3   11                                                       
CONECT   11   10                                                            
CONECT   12    2   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Nor-2-formylpyridoxal-5'-phosphoric acid	Generator
[(4,6-Diformyl-5-hydroxypyridin-3-yl)methoxy]phosphonate	HMDB
NFPLP	HMDB

Chemical Formula

C₈H₈NO₇P

Average Molecular Weight

261.126

Monoisotopic Molecular Weight

261.0038386

IUPAC Name

[(4,6-diformyl-5-hydroxypyridin-3-yl)methoxy]phosphonic acid

Traditional Name

(4,6-diformyl-5-hydroxypyridin-3-yl)methoxyphosphonic acid

CAS Registry Number

Not Available

SMILES

OC1=C(C=O)C(COP(O)(O)=O)=CN=C1C=O

InChI Identifier

InChI=1S/C8H8NO7P/c10-2-6-5(4-16-17(13,14)15)1-9-7(3-11)8(6)12/h1-3,12H,4H2,(H2,13,14,15)

InChI Key

CRZDHHVBLGDCIO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Pyridine carboxaldehydes

Direct Parent

Pyridine carboxaldehydes

Alternative Parents

Substituents

2-pyridine carboxaldehyde
4-pyridine carboxaldehyde
Hydroxypyridine
Aryl-aldehyde
Monoalkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Heteroaromatic compound
Vinylogous acid
Azacycle
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.13	ALOGPS
logP	0.079	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	1.4	ChemAxon
pKa (Strongest Basic)	2.29	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	134.02 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	56.35 m³·mol⁻¹	ChemAxon
Polarizability	20.96 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	149.544	30932474
DeepCCS	[M-H]-	147.164	30932474
DeepCCS	[M-2H]-	181.091	30932474
DeepCCS	[M+Na]+	155.578	30932474
AllCCS	[M+H]+	154.7	32859911
AllCCS	[M+H-H2O]+	151.1	32859911
AllCCS	[M+NH4]+	158.1	32859911
AllCCS	[M+Na]+	159.1	32859911
AllCCS	[M-H]-	148.9	32859911
AllCCS	[M+Na-2H]-	149.0	32859911
AllCCS	[M+HCOO]-	149.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Nor-2-formylpyridoxal-5'-phosphate	OC1=C(C=O)C(COP(O)(O)=O)=CN=C1C=O	3075.0	Standard polar	33892256
2-Nor-2-formylpyridoxal-5'-phosphate	OC1=C(C=O)C(COP(O)(O)=O)=CN=C1C=O	1911.8	Standard non polar	33892256
2-Nor-2-formylpyridoxal-5'-phosphate	OC1=C(C=O)C(COP(O)(O)=O)=CN=C1C=O	2358.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Nor-2-formylpyridoxal-5'-phosphate,2TMS,isomer #1	C[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O)O[Si](C)(C)C)=C1C=O	2390.3	Semi standard non polar	33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TMS,isomer #1	C[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O)O[Si](C)(C)C)=C1C=O	2289.2	Standard non polar	33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TMS,isomer #1	C[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O)O[Si](C)(C)C)=C1C=O	3188.2	Standard polar	33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(OCC1=CN=C(C=O)C(O)=C1C=O)O[Si](C)(C)C	2339.5	Semi standard non polar	33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(OCC1=CN=C(C=O)C(O)=C1C=O)O[Si](C)(C)C	2288.1	Standard non polar	33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TMS,isomer #2	C[Si](C)(C)OP(=O)(OCC1=CN=C(C=O)C(O)=C1C=O)O[Si](C)(C)C	3120.4	Standard polar	33892256
2-Nor-2-formylpyridoxal-5'-phosphate,3TMS,isomer #1	C[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1C=O	2402.9	Semi standard non polar	33892256
2-Nor-2-formylpyridoxal-5'-phosphate,3TMS,isomer #1	C[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1C=O	2380.1	Standard non polar	33892256
2-Nor-2-formylpyridoxal-5'-phosphate,3TMS,isomer #1	C[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)=C1C=O	2772.0	Standard polar	33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)=C1C=O	2795.0	Semi standard non polar	33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)=C1C=O	2733.7	Standard non polar	33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O)O[Si](C)(C)C(C)(C)C)=C1C=O	3326.6	Standard polar	33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OCC1=CN=C(C=O)C(O)=C1C=O)O[Si](C)(C)C(C)(C)C	2770.8	Semi standard non polar	33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OCC1=CN=C(C=O)C(O)=C1C=O)O[Si](C)(C)C(C)(C)C	2710.5	Standard non polar	33892256
2-Nor-2-formylpyridoxal-5'-phosphate,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OP(=O)(OCC1=CN=C(C=O)C(O)=C1C=O)O[Si](C)(C)C(C)(C)C	3289.0	Standard polar	33892256
2-Nor-2-formylpyridoxal-5'-phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1C=O	3003.7	Semi standard non polar	33892256
2-Nor-2-formylpyridoxal-5'-phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1C=O	2954.9	Standard non polar	33892256
2-Nor-2-formylpyridoxal-5'-phosphate,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=C(C=O)N=CC(COP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)=C1C=O	3034.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000t-9770000000-23f0e9a68f72e24e2abd	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate 10V, Positive-QTOF	splash10-03di-0590000000-559479ec90c4013a38b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate 20V, Positive-QTOF	splash10-03dr-0900000000-bef35672cafc26b224d5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate 40V, Positive-QTOF	splash10-01pt-4900000000-ea099b275349ec4f69f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate 10V, Negative-QTOF	splash10-005a-9060000000-2ec92d57934b2253b7a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate 20V, Negative-QTOF	splash10-004i-9000000000-2dd173dfe9a30642b89d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Nor-2-formylpyridoxal-5'-phosphate 40V, Negative-QTOF	splash10-004i-9000000000-962cd48ee45a1c95e446	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4954302

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6451852

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-Nor-2-formylpyridoxal-5'-phosphate (HMDB0245273)

MOL for HMDB0245273 (2-Nor-2-formylpyridoxal-5'-phosphate)

3D MOL for HMDB0245273 (2-Nor-2-formylpyridoxal-5'-phosphate)

3D SDF for HMDB0245273 (2-Nor-2-formylpyridoxal-5'-phosphate)

3D-SDF for HMDB0245273 (2-Nor-2-formylpyridoxal-5'-phosphate)

PDB for HMDB0245273 (2-Nor-2-formylpyridoxal-5'-phosphate)

3D PDB for HMDB0245273 (2-Nor-2-formylpyridoxal-5'-phosphate)

SMILES for HMDB0245273 (2-Nor-2-formylpyridoxal-5'-phosphate)

INCHI for HMDB0245273 (2-Nor-2-formylpyridoxal-5'-phosphate)

Structure for HMDB0245273 (2-Nor-2-formylpyridoxal-5'-phosphate)

3D Structure for HMDB0245273 (2-Nor-2-formylpyridoxal-5'-phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra